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NaAsF4

Alexandria ALEX

Alex-ID: agm003740965 · Space group: Pmn2_1 (#31)

Basic Information

Formula
NaAsF4
Alex-ID
agm003740965
Elements
3
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
194.77
ų
Cell a
5.7101
Å
Cell b
5.7557
Å
Cell c
5.9262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAsF4
Na
2.00 · 16.7%
As
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-2.6589
eV/atom
Corrected total energy
-55.2083
eV
Raw total energy
-55.2083
eV

Electronic Structure

Indirect band gap
4.8216
eV
Direct band gap
4.9915
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_849_spg31

Decomposition

NaAsF4

Computed at

2022-04-18 12:13:49.257003

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003740965).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003740965
data_agm003740965
_cell_length_a     5.71007
_cell_length_b     5.75568
_cell_length_c     5.92623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.76737
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.09859 0.96543 0.00000 1.00000
  Na2 Na 0.59859 0.03457 0.50000 1.00000
  As1 As 0.52638 0.40099 0.00000 1.00000
  As2 As 0.02638 0.59901 0.50000 1.00000
  F1 F 0.25382 0.60369 0.00000 1.00000
  F2 F 0.75176 0.15122 0.00000 1.00000
  F3 F 0.37069 0.23387 0.78567 1.00000
  F4 F 0.87069 0.76613 0.71433 1.00000
  F5 F 0.25176 0.84878 0.50000 1.00000
  F6 F 0.75382 0.39631 0.50000 1.00000
  F7 F 0.87069 0.76613 0.28567 1.00000
  F8 F 0.37069 0.23387 0.21433 1.00000
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